4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-2-one

C11H15N5O2S — CID 41307135

IUPAC4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-2-one
SMILESO=C1CN(C(=O)CSc2nncn2C2CC2)CCN1
InChIInChI=1S/C11H15N5O2S/c17-9-5-15(4-3-12-9)10(18)6-19-11-14-13-7-16(11)8-1-2-8/h7-8H,1-6H2,(H,12,17)
InChIKeyNDNMJUMYRMSNLG-UHFFFAOYSA-N
MW281.34 g/mol
LogP-0.34
Rot. Bonds4

About 4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-2-one

4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-2-one (PubChem CID 41307135) has the molecular formula C11H15N5O2S and a molecular weight of 281.34 g/mol. Its IUPAC name is 4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-2-one.

Molecular Properties

Compound Name4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-2-one
PubChem CID41307135
Molecular FormulaC11H15N5O2S
Molecular Weight281.34 g/mol
Exact Mass281.09
IUPAC Name4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-2-one
SMILESO=C1CN(C(=O)CSc2nncn2C2CC2)CCN1
InChIInChI=1S/C11H15N5O2S/c17-9-5-15(4-3-12-9)10(18)6-19-11-14-13-7-16(11)8-1-2-8/h7-8H,1-6H2,(H,12,17)
InChIKeyNDNMJUMYRMSNLG-UHFFFAOYSA-N
XLogP-0.34
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-2-one?
The IUPAC name of 4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-2-one (CID 41307135) is 4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-2-one.
What is the SMILES notation for 4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-2-one?
The canonical SMILES for 4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-2-one is O=C1CN(C(=O)CSc2nncn2C2CC2)CCN1.
What is the InChIKey of 4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-2-one?
The InChIKey is NDNMJUMYRMSNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2S/c17-9-5-15(4-3-12-9)10(18)6-19-11-14-13-7-16(11)8-1-2-8/h7-8H,1-6H2,(H,12,17).
What are the key properties of 4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-2-one?
4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-2-one has a molecular weight of 281.34 g/mol, XLogP of -0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-2-one is sourced from PubChem (CID 41307135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).